MMsINC Database Search


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MMsINC code: MMs02855763

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O(CC[NH+]1CCCCC1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H24N2O2/c19-16(17-10-9-15-7-3-1-4-8-15)20-14-13-18-11-5-2-6-12-18/h1,3-4,7-8H,2,5-6,9-14H2,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4735 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.29695	SlogP: 1.02407	Reactive groups: 0

Topological Properties
Globularity: 0.0566798	Sterimol/B1: 3.44518	Sterimol/B2: 3.64567	Sterimol/B3: 4.20834
Sterimol/B4: 4.75023	Sterimol/L: 17.9909

Surface and Volume Properties
Accessible surface: 582.043	Positive charged surface: 438.614	Negative charged surface: 143.429	Volume: 295.75
Hydrophobic surface: 505.709	Hydrophilic surface: 76.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02855762
PUBCHEM-ZINC02020381